ChemSpider 2D Image | Benzothiazolone | C7H5NOS

Benzothiazolone

  • Molecular FormulaC7H5NOS
  • Average mass151.186 Da
  • Monoisotopic mass151.009186 Da
  • ChemSpider ID13036

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
1,3-Benzothiazol-2(3H)-one [ACD/IUPAC Name]
1,3-Benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
2(3H)-Benzothiazolone [ACD/Index Name]
213-281-1 [EINECS]
2-Benzothiazolinone
2-Hydroxybenzothiazole
934-34-9 [RN]
Benzo[d]thiazol-2(3H)-one
Benzo[d]thiazol-2-ol
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7T26K7NG46 [DBID]
MFCD00022868 [DBID]
407607_ALDRICH [DBID]
742522 [DBID]
AI3-24484 [DBID]
AIDS019693 [DBID]
AIDS-019693 [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
MLS000697050 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 360.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 171.5±19.3 °C
Index of Refraction: 1.745
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.37
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 104.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.35
    Log Kow (Exper. database match) =  1.76
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-006  (Modified Grain method)
    MP  (exp database):  139 deg C
    BP  (exp database):  360 deg C
    Subcooled liquid VP: 7.63E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2354
       log Kow used: 1.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  350.02 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.572E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (exp database)
  Log Kaw used:  -4.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7551
   Biowin2 (Non-Linear Model)     :   0.8666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8184  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8232  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2518
   Biowin6 (MITI Non-Linear Model):   0.2810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0102 Pa (7.63E-005 mm Hg)
  Log Koa (Koawin est  ): 6.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  8.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  7.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0144 E-12 cm3/molecule-sec
      Half-Life =     0.465 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.655 (BCF = 4.521)
       log Kow used: 1.76 (expkow database)

 Volatilization from Water:
    Henry LC:  3.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1861  hours   (77.56 days)
    Half-Life from Model Lake : 2.041E+004  hours   (850.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            11.2         1000       
   Water     33.6            360          1000       
   Soil      65.3            720          1000       
   Sediment  0.0947          3.24e+003    0          
     Persistence Time: 425 hr

Click to predict properties on the Chemicalize site


Advertisement